N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 451157
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(on1)CCC(=O)NCc1sc(nc1CC)C)c1c(C)cccc1
• Canonical SMILES: CCc1nc(sc1CNC(=O)CCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-15-16(26-13(3)21-15)11-20-17(24)9-10-18-22-19(23-25-18)14-8-6-5-7-12(14)2/h5-8H,4,9-11H2,1-3H3,(H,20,24)
• InChIKey: GGMREGGHKKXZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.020786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.635632
• LogD (pH = 7.4): 3.6369932
• Log P: 3.6370106
• 摩尔折射率: 112.4435 cm^3
• 极化性: 38.794937 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7